PIOTR GOŁKIEWICZ SOLUTION SALES MANAGER

LIFE SCIENCES CENTRAL-EASTERN EUROPE

AND RUSSIA

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SERVING THE LIFE SCIENCES SPACE ADDRESSING KEY CHALLENGES ACROSS THE R&D VALUE CHAIN

Characterize & discover

molecules

Identify & confirm lead

compounds

Translate preclinical

data in humans

(Translational)

Characterize

targets & analyze

disease pathways

Monitor drug adverse

events &

real-world evidence

data in literature

Integrate the world

of data & solutions

Drug Candidate Selection Go-No Go Decision

Preclinical Data Validation Managing risk

Text Mining & Data Integration

Discovery Pre-clinical Clinical Post-launch

Search full-text, peer-

reviewed journal articles

Largest database for access

to abstract & citation data

Broader full-text indexing

of biomedical content

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WHAT’S IN A TYPICAL CHEMISTRY DOCUMENT (PUBLICATION OR PATENT)?

Scientific topic, author Chemical reactions

Chemical spectra

Experimental procedures

Substances and their

physicochemical properties

Cannot be searched by

text terms in full text

Cannot be searched by

text terms in full text

Can be searched in full

text, but you don’t want

to read the whole paper

in you are interested only

by this section!

Cannot be searched by

text terms in full text

Cannot be searched by

text terms in full text

Can be searched in full

text, but difficult to find

the right search term

Chemical structure

Chemistry as the organizing principle

REAXYS DESIGN

Physical Data

Bioactivity Data

Spectra

Natural Product

Physical Data

Spectra

Bioactivity Data

Natural Product

Reaxys

With experimental data from journal

articles and patents

REAXYS IS BUILT

CHEMISTRY AS THE ORGANIZING PRINCIPLE

Chemical Structures

Chemical Syntheses

Physicochemical

Properties

Pharmacology

Reaxys excerpts

all relevant data

even from

footnotes and text

OTHER DATABASES

REAXYS

UNFOCUSED RESULTS

BIBLIOGRAPHIC

APPROACH

USE-CASE DRIVEN

ACROSS TIME/LITERATURE

ESSENTIAL TITLES

STRUCTURED TO HELP YOU SEARCH

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50,000,000 RESULTS RETURNED

FURTHER SEARCH

NEEDED

CATALOGUED AND TAXONMISED BY CHEMISTS FOR CHEMISTS

RELEVANT ANSWERS

Coverage from 1771 - present Literature Content: 16,000 periodicals

Patent Content: English language only patents from the major chemistry patent classes of the US, European, and World Patent Offices

REAXYS INCLUDES

REAXYS INCLUDES

HIGH QUALITY experimental results

Over 400+ searchable data fields

Over 500 million facts

CONTENT: MANY DATABASES ALL IN ONE

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WHAT IS REAXYS 2014?

A Bibliographic Database

>46 million records

(from ~16,000 journal titles plus records from key patent

organisations)

A Substance Database

> 78 million substances (total)

~ 57 million substances (unique)

A Chemical Reaction Database

> 36 million single- and multi-step reactions

A Property Database

> 500 million experimental properties

in > 400 fields in > 130 subject areas

Reaxys 2014

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SEARCH

Data search

form by “property”

Open a structure

search form

Open Reaction

search form

Search using

chemical identifiers

Ask Reaxys, a quick,

easy topic ‘concept

search’

Browse database via taxonomies rather than search database

Access detailed Biodata, and MedChem specific features

Perform a literature

search

REAXYS: SIMPLER TO SEARCH, MORE DISCOVERABLE INFORMATION

SEARCH • What are the search

options?

• Substances

• Reactions

• Literature

• Properties

• Is there “search

intelligence”?

• Truncation

• Proximity

• Algorithmic

interpretation of

natural language

query

SEARCH STRUCTURE, NAME, OR FORMULA – IN FULL, OR IN PART

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SEARCH SUBSTANCES

STRUCTURE CHEMICAL NAME

As Drawn

Substructure

Similarity

Chemical Name

Part of Chemical Name

Formula Builder: easy way

to find substances right

across the Periodic Table

FORMULA

Formula

Part of Formula

Reaxys helps on the way Reaxys helps on the way

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✔

✔

✔

✔

✔✔

✔

✔

✔✔

SEARCH BY STRUCTURE, DATA, OR TYPE

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SEARCH REACTIONS

STRUCTURE DATA

Search reactions by structure

Search reactions by reaction

conditions

TYPE

Search reactions by type or

name

✔✔✔

Atom mapping

Bond forming/breaking

✔✔✔ ✔✔✔

OUR GOAL: MAKE CONTENT MORE DISCOVERABLE, MORE EASILY!

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SEARCH LITERATURE

Ask Reaxys Reaxys Tree

Ask Reaxys provides new

user experience for text

searching: content better

discoverable, answers more

immediately available

ReaxysTree lets users

“browse” the database by

taxonomies: helps with

search precision and answer

comprehension

You can also search with

truncation/proximity – like

you do through other

interfaces

You are in control

Intelligent interpretation of

topic query

Browse through taxonomies

Use truncation/proximity if

you like

✔✔✔ ✔✔✔ ✔✔✔

>500 MILLION EXPERIMENTAL PROPERTIES, >400 FIELDS, >130 SUBJECT AREAS

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SEARCH PROPERTIES

PRE-PROGRAMMED BUILD YOUR OWN

MedChem

PROPERTIES CONTENT FIELDS

easy to set up easy to search ✔✔✔ ✔✔✔ ✔✔✔

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MAKE A COMPOUND

AUTOMATES THE UNDERLYING PROCESSES IN CREATING SYNTHESIS ROUTES

AUTOPLAN:

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SHOW EXPERIMENTAL PROCEDURE

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CHECK COMMERCIAL AVAILABILITY

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SUPPORTS DIFFERENT STRUCTURE EDITORS

GATHER AND PREPARE THE INFORMATION

REPORTING:

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REAXYS MEDICINAL CHEMISTRY

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Estimates of the number of possible drug molecules average 1040. In

contrast, the number of seconds since the Big Bang is only 1017.

If 10,000 chemists were to prepare 1 compound each per second, it would

take 10,000,000,000,000,000,000,000,000,000 years to finish the job.

WHY IS IT SO DIFFICULT TO MAKE DRUGS?

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ESSENTIAL INFORMATION: 100+ EXPERIMENTAL FIELDS

Reaxys Medicinal Chemistry excerpts all the relevant Quantitative data

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ESSENTIAL INFORMATION

Compound

Chemical structure ,Name, code, synonym of compound

Druggable target

Explore Target affinity patterns of chemical compounds

In vitro and Cell Based assays

In vitro assays (binding, second messenger etc..) and Cell based assays for example : Aggregation,

Angiogenesis, Apoptosis, Cell differentiation, Cellular Cycle, Chondrogenesis

Animal models disease

ovariectomized rat in osteoporosis, treatment of glaucoma, Xenografted animals with tumors to test and

develop antineplastic drugs

Pharmacokinetic and ADME Properties

Metabolic stability, Intrinsic clearance, Half life of elimination, Bioavailability, In vivo Clearance

Toxicity

Cytotoxicity, cardiotoxicity, chronic toxicity

REAXYS-LIKE MEDICINAL CHEMISTRY OPTIMIZED QUERY/HOME PAGE

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REAXYS MEDICINAL CHEMISTRY 2 – NEW UI

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BIOACTIVITY QUERY THEME – PREDEFINED QUERYLETS

General Query theme

for bioactivity

Predefined

Querylets

Manage Querylets

(add or remove)

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RESULTS VIEW - TARGETS

Filters to narrow

down Target details

Available data for

corresponding target :

bioassays , compounds

tested on etc….

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… BUT IT'S NOT THAT SIMPLE, MEDICINAL CHEMISTS FOR INSTANCE NEED TO COLLECT, ORGANIZE AND COMPARE INFORMATION FROM DIFFERENT SOURCES… THIS IS TIME

CONSUMING AND ERROR PRONE

?

? ?

?

… BUT IT'S NOT THAT SIMPLE, MEDICINAL CHEMISTS FOR INSTANCE NEED TO COLLECT, ORGANIZE AND COMPARE INFORMATION FROM DIFFERENT SOURCES… THIS IS TIME

CONSUMING AND ERROR PRONE

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AND TO MAKE A DECISION ON WHICH EXPERIMENT TO DO, YOU WANT TO ORGANIZE YOUR CONTENT, NORMALIZE AND COMPARE, TO UNDERSTAND WHICH COMPOUND INTERACTS WITH WHICH TARGET AND

TRIGGER WHICH BIOLOGICAL EFFECT—THAT'S A LOT OF MANUAL WORK!

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RESULTS VIEW - HEATMAP

Filters to

narrow down Manage X and Y axis

Bioactivity

data based on

pX values

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RMC 2 CONTENT

>90 000 Patents

• US : 1971-present

• EP : 1979-present

• WO : 1978-present (English only)

• Patents are coming from the A61K class

mainly but not only.

Patents Origin and starting date

• >5000 Journals Covered

• >230 000 Articles

• From 1980 to Present

Articles and Journals

• >9000 Drugable Targets

Drugable Targets

« The most comprehensive medicinal chemistry solution on the market »

EXPORT CAPABILITIES

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RMC2 EXPORT AND OUTPUT CAPABILITIES

SD file

Export Import

RMC2 Export includes :

- Substances and Physchem properties

- Bioactivities and Bioassays

- Targets

- Bibliographic references

RMC2 Export is compatible with :

- Pipeline pilot

- Spotfire Etc…

RMC2 Export format includes :

- XML, Excel, SD file

TARGET SELECTIVITY

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• Search for Substances tested

on COX-1 and Cox-2

RMC2 EXCEL EXPORT AND SCATTER PLOT GENERATION

Export

Performed Scatter plot

For selectivity

<20 minutes

0

2

4

6

8

10

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0 1 2 3 4 5 6 7 8 9 10

pX C

OX2

pX COX1

COX2 versus COX1 Selectivity Based on pX

COX2 Selective compounds

No additional data improvement is need for Excel Scatterplot

COX 2 Selective compounds

pX on COX >7 and pX on COX1 <6 at least a 10 fold Selectivity index

HEATMAP

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• <

RMC2 EXCEL EXPORT/ SPOTFIRE IMPORT ADVANCED VISUALIZATION

SUBSTRUCTURE SEARCH IN REAXYS

Export

Direct Import

into Spotfire

<20 minutes

Rendering Chemical Structures on Axes…

No additional data improvement is need for Spotfire import

Biological data details

INFORMATION DELIVERED THE WAY YOU WANT IT

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REAXYS MEDICINAL CHEMISTRY

Reaxys® Medicinal Chemistry 2.0

User Interface FlatFile API*

* API Native or light weighted will be inherited from REAXYS

PIOTR GOLKIEWICZ SOLUTION SALES MANAGER LIFE SCIENCES

CENTRAL EASTERN EUROPE AND RUSSIA

P.GOLKIEWICZ@ELSEVIER.COM

MOBILE: +48 695 30 60 17

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